2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C31H34ClNO3 — CID 139647853

IUPAC2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCCCN(CC)c1ccc2c(c1)Oc1cc(C)c(Cl)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C31H34ClNO3/c1-4-6-7-8-9-12-17-33(5-2)22-15-16-25-29(19-22)35-28-18-21(3)27(32)20-26(28)31(25)24-14-11-10-13-23(24)30(34)36-31/h10-11,13-16,18-20H,4-9,12,17H2,1-3H3
InChIKeyVGOUODROKZMTLO-UHFFFAOYSA-N
MW504.07 g/mol
LogP8.40
Rot. Bonds9

About 2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139647853) has the molecular formula C31H34ClNO3 and a molecular weight of 504.07 g/mol. Its IUPAC name is 2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID139647853
Molecular FormulaC31H34ClNO3
Molecular Weight504.07 g/mol
Exact Mass503.22
IUPAC Name2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCCCN(CC)c1ccc2c(c1)Oc1cc(C)c(Cl)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C31H34ClNO3/c1-4-6-7-8-9-12-17-33(5-2)22-15-16-25-29(19-22)35-28-18-21(3)27(32)20-26(28)31(25)24-14-11-10-13-23(24)30(34)36-31/h10-11,13-16,18-20H,4-9,12,17H2,1-3H3
InChIKeyVGOUODROKZMTLO-UHFFFAOYSA-N
XLogP8.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14323737
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
6'-[ethyl(hexyl)amino]-3'-methyl-2'-(2,3,4-triethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833517
6'-[hexyl(octyl)amino]-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139882266
6'-(diethylamino)-2'-(N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704973
6'-(dipentylamino)-3'-methyl-2'-(3-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139789397
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647868
3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647869
6'-(3-bromo-N-octylanilino)-2'-(2-chloroanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155703234

Frequently Asked Questions

What is the IUPAC name of 2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139647853) is 2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCCCN(CC)c1ccc2c(c1)Oc1cc(C)c(Cl)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is VGOUODROKZMTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClNO3/c1-4-6-7-8-9-12-17-33(5-2)22-15-16-25-29(19-22)35-28-18-21(3)27(32)20-26(28)31(25)24-14-11-10-13-23(24)30(34)36-31/h10-11,13-16,18-20H,4-9,12,17H2,1-3H3.
What are the key properties of 2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 504.07 g/mol, XLogP of 8.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139647853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).